Controversial effects of methyl substitution on the silaethene to silanediyl isomerization. A theoretical study
Abstract
Ab initio calculations including electron correlation show that the isomerizations of both H2SiCH2 to H
i–CH3 and CH3SiH
CH2 to CH3–
i–CH3 are almost thermonetral and proceed with a siazeable barrier of ca. 40 kcal/mol(ca. 167 kJ/mil); there is no signficant effect of metyl substitution.